5-cyclopentyl-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 618798
• 分子式: C14H16N4S
• 平均质量: 272.36864
• 单一同位素质量: 272.10956753
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C14H16N4S/c1-2-5-10(4-1)13-16-12-8-15-18(14(12)17-13)9-11-6-3-7-19-11/h3,6-8,10H,1-2,4-5,9H2,(H,16,17)
• InChIKey: KVVXPUJLOFFXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-cyclopentyl-1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-cyclopentyl-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.193785
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9563038
• LogD (pH = 7.4): 3.1243834
• Log P: 3.1277297
• 摩尔折射率: 86.6184 cm^3
• 极化性: 29.190798 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.51
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3